Mycalenitrile 13

Details

• Internal ID: 79773dda-c48d-4a03-893b-d68c48b6f211
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes
• IUPAC Name: 16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile
• SMILES (Canonical): C1=C(NC(=C1)C=O)CCCCCCCCCCCCCCCC#N
• SMILES (Isomeric): C1=C(NC(=C1)C=O)CCCCCCCCCCCCCCCC#N
• InChI: InChI=1S/C21H34N2O/c22-18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20-16-17-21(19-24)23-20/h16-17,19,23H,1-15H2
• InChI Key: CGYVXGBLZXYHLD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄N₂O
• Molecular Weight: 330.50 g/mol
• Exact Mass: 330.267113712 g/mol
• Topological Polar Surface Area (TPSA): 56.60 Ų
• XlogP: 7.20

Synonyms

• CHEMBL1081170
• BDBM50481876

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.29%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.22%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.78%	86.92%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.06%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.64%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.01%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.83%	91.11%
CHEMBL2535	P11166	Glucose transporter	83.42%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	80.97%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	80.11%	98.59%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.11%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44604945
• LOTUS: LTS0232428
• wikiData: Q104958426